2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 363114
• 分子式: C27H29N5O4
• 平均质量: 487.55026
• 单一同位素质量: 487.22195443
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2c(OC)cccc2)CC1)Cc1c(n(nc1)C)C
• Canonical SMILES: COc1ccccc1CC(=O)N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cnn(c1C)C
• InChI: InChI=1S/C27H29N5O4/c1-18-20(16-28-29(18)2)17-32-26(34)21-8-6-9-22(25(21)27(32)35)30-11-13-31(14-12-30)24(33)15-19-7-4-5-10-23(19)36-3/h4-10,16H,11-15,17H2,1-3H3
• InChIKey: ICZTXOFMCFBZBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(1,5-dimethylpyrazol-4-yl)methyl]-4-{4-[2-(2-methoxyphenyl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-{4-[(2-methoxyphenyl)acetyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.127482
• LogD (pH = 7.4): 2.127717
• Log P: 2.1277199
• 摩尔折射率: 148.8122 cm^3
• 极化性: 50.702103 Å^3
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -5.37
• 极化表面积: 87.98 Å^2
• 可自由旋转的化学键: 5